Livestock Metabolome Database: Showing metabocard for Methanol (LMDB00358)

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-07-13 19:48:04 UTC

Update Date

2021-04-30 20:57:58 UTC

Lmdb

LMDB00358

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Methanol

Description

It is the simplest alcohol, and is a light, volatile, colourless, flammable, poisonous liquid with a distinctive odor that is somewhat milder and sweeter than ethanol (Wikipedia). Methanol is responsible for accidental, suicidal, and epidemic poisonings, resulting in death or permanent sequelae. Toxicity is due to the metabolic products of alcohol dehydrogenase (ADH) and aldehyde dehydrogenase. (PMID 15627163 ). The rapid and accurate diagnosis of toxic alcohol poisoning due to methanol (methyl alcohol) is paramount in preventing serious adverse outcomes. The quantitative measurement of specific serum levels of methanol using gas chromatography is expensive, time consuming and generally only available at major tertiary-care facilities. (PMID 15862085 ).

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Carbinol	ChEBI
CH3OH	ChEBI
MeOH	ChEBI
Methyl alcohol	ChEBI
Methylalkohol	ChEBI
Spirit OF wood	ChEBI
Wood alcohol	ChEBI
Wood naphtha	ChEBI
Wood spirit	ChEBI
Alcohol, methyl	MeSH
Alcohol, wood	MeSH
Methoxide, sodium	MeSH
Sodium methoxide	MeSH
Alcool methylique	HMDB
Alcool metilico	HMDB
Colonial spirit	HMDB
Columbian spirit	HMDB
Columbian spirits	HMDB
Hydroxymethane	HMDB
Metanolo	HMDB
Methanol-water mixture	HMDB
Methyl hydroxide	HMDB
Methylol	HMDB
Metylowy alkohol	HMDB
Monohydroxymethane	HMDB
pyro Alcohol	HMDB
Pyroxylic spirit	HMDB

Chemical Formula

CH₄O

Average Molecular Weight

32.0419

Monoisotopic Molecular Weight

32.02621475

IUPAC Name

methanol

Traditional Name

methanol

CAS Registry Number

67-56-1

SMILES

InChI Identifier

InChI=1S/CH4O/c1-2/h2H,1H3

InChI Key

OKKJLVBELUTLKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Primary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Hydrocarbon derivative
Primary alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:17790 )
primary alcohol (CHEBI:17790 )
alkyl alcohol (CHEBI:17790 )
a short-chain alcohol (METOH )

Ontology

Status

Detected and Quantified

Origin

Not Available

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-1.4	ALOGPS
logP	-0.52	ChemAxon
logS	1.21	ALOGPS
pKa (Strongest Acidic)	15.78	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	8.26 m³·mol⁻¹	ChemAxon
Polarizability	3.38 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-2173f5595be586c5c940	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-14ea8d185227ede9bff7	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-2173f5595be586c5c940	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-001i-9000000000-14ea8d185227ede9bff7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-9000000000-4c6569479bda044bbec6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dr-9000000000-7cc6047a4db3644c3b83	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-0000-0000000000-e3b0c44298fc1c149afb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-001i-9000000000-6d633534165eedf07b4d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-014i-9000000000-757b6964771196ee308f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-001i-9000000000-fef92d3f671a9282b5a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-60e278e17032d30c1c8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-60e278e17032d30c1c8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-60e278e17032d30c1c8f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-793a330f9e6c7661e86d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-793a330f9e6c7661e86d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-793a330f9e6c7661e86d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-9000000000-9d3a102faa7d9058eb88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-9000000000-9d3a102faa7d9058eb88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9000000000-9d3a102faa7d9058eb88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-8071a59ff1eb417f4a9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-8071a59ff1eb417f4a9a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-8071a59ff1eb417f4a9a	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-001i-9000000000-5a9d4ce5dca0ae1a6765	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,1H] 2D NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum

Biological Properties

Cellular Locations

Not Available

Biofluid Locations and Tissue Locations

Plasma
Ruminal Fluid
Serum
Urine

Concentrations

Biofluid	Status	Value	Condition	Species	Reference	Details
Plasma	Detected but not Quantified	Not Applicable	Not Available	Ovine	24937646	details
Ruminal Fluid	Detected and Quantified	22.9 uM	Not Available	Bovine	Burim NA, Qendrim...	details
Ruminal Fluid	Detected and Quantified	24.1 uM	Not Available	Bovine	Burim NA, Qendrim...	details
Ruminal Fluid	Detected and Quantified	28 uM	Not Available	Bovine	Burim NA, Qendrim...	details
Ruminal Fluid	Detected and Quantified	71.9 uM	Not Available	Bovine	Burim NA, Qendrim...	details
Serum	Detected and Quantified	54.4758 +/- 46.6605 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	33.1221 +/- 13.0232 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	53.9486 +/- 20.8672 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	81.1404 +/- 45.6752 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	64.6943 +/- 58.1523 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	12.7 +/- 6.58 uM	Not Available	Ovine	Candidate serum m...	details
Serum	Detected and Quantified	38.5906 +/- 28.043 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	72.1661 +/- 36.8805 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	87.1124 +/- 49.8622 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	56.933 +/- 61.8894 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	34.0756 +/- 14.9113 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	37.2599 +/- 42.7649 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	79.4314 +/- 52.5516 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	34.133 +/- 25.2899 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	37.7936 +/- 43.4806 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	49.4624 +/- 21.4223 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Bovine	25372282	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Bovine	25372282	details
Serum	Detected but not Quantified	Not Applicable	Not Available	Bovine	25372282	details
Serum	Detected and Quantified	58.3629 +/- 47.9181 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	29.0487 +/- 9.8538 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	130.8683 +/- 101.0421 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	57.3323 +/- 27.1383 uM	Normal	Ovine	Goldansaz et al.,...	details
Serum	Detected and Quantified	57.4653 +/- 55.2084 uM	Normal	Ovine	Goldansaz et al.,...	details
Urine	Detected but not Quantified	Not Applicable	Not Available	Porcine	Federica Murgia, ...	details

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0001875

FooDB ID

FDB008124

Phenol Explorer ID

Not Available

KNApSAcK ID

BiGG ID

BioCyc ID

METLIN ID

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

ECMDB01875

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Megarbane B, Borron SW, Baud FJ: Current recommendations for treatment of severe toxic alcohol poisonings. Intensive Care Med. 2005 Feb;31(2):189-95. Epub 2004 Dec 31. [15627163 ]
Purssell RA, Lynd LD, Koga Y: The use of the osmole gap as a screening test for the presence of exogenous substances. Toxicol Rev. 2004;23(3):189-202. [15862085 ]

Showing metabocard for Methanol (LMDB00358)

Structure for LMDB00358 (Methanol)